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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure of triatomic interhalogens (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220220
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of excited-state properties of some small molecules: Comparative study of the CNDO/S and CNDO/2-vn-1 potential methods (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1695-1705 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The transition energy and geometry of the lowest excited (nπ*) singlet and triplet states of CO, CS, HNO, H2CO, HFCO, and F2CO molecules are calculated by CNDO/S and CNDO/2-VN-1 potential methods, and the results are compared with those of experimental and ab initio theoretical studies, wherever available. In the calculation of the vertical transition energy, the performance of the CNDO/S method is seen to be generally more satisfactory than that of the CNDO/2-VN-1 potential method, while the reverse is true for the excited-state geometry. The CNDO/S method as such fails to describe the geometry of the excited state, but a combined version (CNDO/S-2) of CNDO/S and CNDO/2, as well as the CNDO/2-VN-1 potential method is fairly successful in this regard.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230502
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  • 3
    Electronic Resource
    Electronic Resource
    Triplet instability in semiempirical RPA calculations of conjugated systems containing heteroatoms (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1151-1155 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160515
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  • 4
    Electronic Resource
    Electronic Resource
    Announcement (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1307-1307 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220612
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  • 5
    Electronic Resource
    Electronic Resource
    Comparative study of the structure and properties of ClF2 and Cl3 radicals by CNDO/2 and INDO methods (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 485-488 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190312
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  • 6
    Electronic Resource
    Electronic Resource
    A comparative study of the bonding in different halides of iridium (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 195-216 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: X-ray photoelectron spectroscopy and multiple scattering Xα calculations have been applied to a series of iridium halide complexes in order to corroborate the nature of the bondings inherent in this class of compounds. Our results seem to substantiate contentiously that higher oxidation states of iridium favor the formation of covalent bonds. This conclusion is based on the observation that (1) successive bombardment of the iridium species by Ar ions almost definitely leads to a configuration in which iridium is bound to at most one halide ion, and (2) the theoretical charge per ligand ion approaches systematically a value of {1-} in the limit as the formal oxidation state of iridium approaches {1+}. The theoretical results are further arthenticated by the fact that the experimental ionization energy of the Ir(4f) level in the different iridium halide complexes studied is seen to decrease as a result of exposure to Ar ions.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330305
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  • 7
    Electronic Resource
    Electronic Resource
    Quasi-relativistic approximation in the SCF-MO-LCAO method (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 849-858 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quasi-relativistic approach to the MO-LCAO method is formulated taking into account the relativistic effects with an accuracy up to (v/c)2 terms, the relativistic part of the electronic interaction in the Hamiltonian being neglected. In the framework of this approximation a set of SCF equations of the Roothaan form is derived; here only the relativistic analogue to the closed shell systems with one-determinant wave functions is considered. In so doing three types of relativistic corrections arise which are quite similar to those of the Pauli equation for one-electron atoms. The new matrix elements appearing due to these corrections can be reduced to some common integrals, which have to be calculated with relativistic radial atomic functions. The method allows a semi-empirical approach to the problem and does not require the Dirac four-component atomic functions (unknown in the most cases), thus making possible approximate quasi-relativistic electronic structure calculations of heavy-atom compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060505
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  • 8
    Electronic Resource
    Electronic Resource
    Semi-quantitative and semi-empirical versions in the quasi-relativistic SCF-MO-LCAO methods: Numerical calculations for (PtCl6)2- (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 543-559 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quasi-relativistic (QR) versions of the CNDO and Mulliken-Wolfsberg-Helmholz (MWH) semiempirical methods based on the SCF-QR-MO-LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the parametrization as well as the basis functions and group spinor overlap integral calculation were discussed. (PtCl6)2- complex was chosen for a test calculation. The energy level values and LCAO coefficients were obtained and compared with the nonrelativistic calculations. One of the results was the occurrence of a very strong reduction of the spin-orbit interaction due to covalency. The calculation proves the semi-empirical versions of the QR-MO-LCAO method to be quite realizable in practice.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110403
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  • 9
    Electronic Resource
    Electronic Resource
    Effect of semi-empirical parameters on the simple random-phase approximation calculations of conjugated hydrocarbons (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 639-654 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Singlet-singlet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple random-phase approximation (RPA) within the framework of the Pariser-Parr-Pople (PPP) model. The effect of semi-empirical parameters in such calculations has been examined in detail. A set of parameters has been deduced from these parametric studies which is found to yield results for the singlet spectra of the molecules in excellent agreement with experiment. It is, however, not possible to treat the triplet states using these same parameters, since they produce triplet instabilities in all the molecules. The triplet instability problem associated with semi-empirical RPA calculations has been discussed in detail.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120405
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  • 10
    Electronic Resource
    Electronic Resource
    Selected valence-electron split-shell MO calculations on ArF+, KrF+, and XeF+ (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 329-331 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140311
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